Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.
Compound
| ID: | 382 | |
|---|---|---|
| Name: | 3-Phenyl-1-methylurea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 1007-36-9 | |
| InChi Code: | InChI=1/C8H10N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)/f/h9-10H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.3 |
experimental value |
| 1.58 |
Eq1: Best externally predictive model (Validation set) |
| 1.68 |
Eq2: Full model, including all data (Training set) |
| 1.5 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.62 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.67 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.74 |
Tab2-12: logSw and aromaticity (Validation set) |